N-[4-[4-(4-methylsulfonylphenyl)-5-oxo-2H-furan-3-yl]phenyl]sulfonylacetamide

C19H17NO7S2 — CID 10003092

IUPACN-[4-[4-(4-methylsulfonylphenyl)-5-oxo-2H-furan-3-yl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(=O)OC2)cc1
InChIInChI=1S/C19H17NO7S2/c1-12(21)20-29(25,26)16-9-3-13(4-10-16)17-11-27-19(22)18(17)14-5-7-15(8-6-14)28(2,23)24/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyBRCUVPAXYQULRV-UHFFFAOYSA-N
MW435.48 g/mol
LogP1.38
Rot. Bonds5

About N-[4-[4-(4-methylsulfonylphenyl)-5-oxo-2H-furan-3-yl]phenyl]sulfonylacetamide

N-[4-[4-(4-methylsulfonylphenyl)-5-oxo-2H-furan-3-yl]phenyl]sulfonylacetamide (PubChem CID 10003092) has the molecular formula C19H17NO7S2 and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[4-[4-(4-methylsulfonylphenyl)-5-oxo-2H-furan-3-yl]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-[4-(4-methylsulfonylphenyl)-5-oxo-2H-furan-3-yl]phenyl]sulfonylacetamide
PubChem CID10003092
Molecular FormulaC19H17NO7S2
Molecular Weight435.48 g/mol
Exact Mass435.04
IUPAC NameN-[4-[4-(4-methylsulfonylphenyl)-5-oxo-2H-furan-3-yl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(=O)OC2)cc1
InChIInChI=1S/C19H17NO7S2/c1-12(21)20-29(25,26)16-9-3-13(4-10-16)17-11-27-19(22)18(17)14-5-7-15(8-6-14)28(2,23)24/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyBRCUVPAXYQULRV-UHFFFAOYSA-N
XLogP1.38
TPSA123.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-methylsulfonylphenyl)-5-oxo-2H-furan-3-yl]phenyl]sulfonylacetamide?
The IUPAC name of N-[4-[4-(4-methylsulfonylphenyl)-5-oxo-2H-furan-3-yl]phenyl]sulfonylacetamide (CID 10003092) is N-[4-[4-(4-methylsulfonylphenyl)-5-oxo-2H-furan-3-yl]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-[4-(4-methylsulfonylphenyl)-5-oxo-2H-furan-3-yl]phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-[4-(4-methylsulfonylphenyl)-5-oxo-2H-furan-3-yl]phenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(=O)OC2)cc1.
What is the InChIKey of N-[4-[4-(4-methylsulfonylphenyl)-5-oxo-2H-furan-3-yl]phenyl]sulfonylacetamide?
The InChIKey is BRCUVPAXYQULRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO7S2/c1-12(21)20-29(25,26)16-9-3-13(4-10-16)17-11-27-19(22)18(17)14-5-7-15(8-6-14)28(2,23)24/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of N-[4-[4-(4-methylsulfonylphenyl)-5-oxo-2H-furan-3-yl]phenyl]sulfonylacetamide?
N-[4-[4-(4-methylsulfonylphenyl)-5-oxo-2H-furan-3-yl]phenyl]sulfonylacetamide has a molecular weight of 435.48 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-methylsulfonylphenyl)-5-oxo-2H-furan-3-yl]phenyl]sulfonylacetamide is sourced from PubChem (CID 10003092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).